(3S)-3-[4-[2-[4-(2,2-dimethylpropoxy)phenyl]ethoxy]-3-fluorophenyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]imidazolidin-1-yl]propanoic acid

C37H46FN3O5 — CID 162261980

About (3S)-3-[4-[2-[4-(2,2-dimethylpropoxy)phenyl]ethoxy]-3-fluorophenyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]imidazolidin-1-yl]propanoic acid

(3S)-3-[4-[2-[4-(2,2-dimethylpropoxy)phenyl]ethoxy]-3-fluorophenyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]imidazolidin-1-yl]propanoic acid (PubChem CID 162261980) has the molecular formula C37H46FN3O5 and a molecular weight of 631.79 g/mol. Its IUPAC name is (3S)-3-[4-[2-[4-(2,2-dimethylpropoxy)phenyl]ethoxy]-3-fluorophenyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]imidazolidin-1-yl]propanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[4-[2-[4-(2,2-dimethylpropoxy)phenyl]ethoxy]-3-fluorophenyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]imidazolidin-1-yl]propanoic acid
• PubChem CID: 162261980
• Molecular Formula: C37H46FN3O5
• Molecular Weight: 631.79 g/mol
• Exact Mass: 631.34
• IUPAC Name: (3S)-3-[4-[2-[4-(2,2-dimethylpropoxy)phenyl]ethoxy]-3-fluorophenyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]imidazolidin-1-yl]propanoic acid
• SMILES: CC(C)(C)COc1ccc(CCOc2ccc([C@H](CC(=O)O)N3CCN(CCCc4ccc5c(n4)CCCC5)C3=O)cc2F)cc1
• InChI: InChI=1S/C37H46FN3O5/c1-37(2,3)25-46-30-15-10-26(11-16-30)18-22-45-34-17-13-28(23-31(34)38)33(24-35(42)43)41-21-20-40(36(41)44)19-6-8-29-14-12-27-7-4-5-9-32(27)39-29/h10-17,23,33H,4-9,18-22,24-25H2,1-3H3,(H,42,43)/t33-/m0/s1
• InChIKey: ZZJJEWWTDWFBGY-XIFFEERXSA-N
• XLogP: 7.03
• TPSA: 92.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.79
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[2-[4-(2,2-dimethylpropoxy)phenyl]ethoxy]-3-fluorophenyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]imidazolidin-1-yl]propanoic acid?

The IUPAC name of (3S)-3-[4-[2-[4-(2,2-dimethylpropoxy)phenyl]ethoxy]-3-fluorophenyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]imidazolidin-1-yl]propanoic acid (CID 162261980) is (3S)-3-[4-[2-[4-(2,2-dimethylpropoxy)phenyl]ethoxy]-3-fluorophenyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]imidazolidin-1-yl]propanoic acid.

What is the SMILES notation for (3S)-3-[4-[2-[4-(2,2-dimethylpropoxy)phenyl]ethoxy]-3-fluorophenyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]imidazolidin-1-yl]propanoic acid?

The canonical SMILES for (3S)-3-[4-[2-[4-(2,2-dimethylpropoxy)phenyl]ethoxy]-3-fluorophenyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]imidazolidin-1-yl]propanoic acid is CC(C)(C)COc1ccc(CCOc2ccc([C@H](CC(=O)O)N3CCN(CCCc4ccc5c(n4)CCCC5)C3=O)cc2F)cc1.

What is the InChIKey of (3S)-3-[4-[2-[4-(2,2-dimethylpropoxy)phenyl]ethoxy]-3-fluorophenyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]imidazolidin-1-yl]propanoic acid?

The InChIKey is ZZJJEWWTDWFBGY-XIFFEERXSA-N. The full InChI is InChI=1S/C37H46FN3O5/c1-37(2,3)25-46-30-15-10-26(11-16-30)18-22-45-34-17-13-28(23-31(34)38)33(24-35(42)43)41-21-20-40(36(41)44)19-6-8-29-14-12-27-7-4-5-9-32(27)39-29/h10-17,23,33H,4-9,18-22,24-25H2,1-3H3,(H,42,43)/t33-/m0/s1.

What are the key properties of (3S)-3-[4-[2-[4-(2,2-dimethylpropoxy)phenyl]ethoxy]-3-fluorophenyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]imidazolidin-1-yl]propanoic acid?

(3S)-3-[4-[2-[4-(2,2-dimethylpropoxy)phenyl]ethoxy]-3-fluorophenyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]imidazolidin-1-yl]propanoic acid has a molecular weight of 631.79 g/mol, XLogP of 7.03, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[4-[2-[4-(2,2-dimethylpropoxy)phenyl]ethoxy]-3-fluorophenyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]imidazolidin-1-yl]propanoic acid is sourced from PubChem (CID 162261980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).